MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01997891

Type: Neutral
Formula: C₁₃H₁₀FNO₃S

SMILES:

S(=O)(=O)(NC(=O)c1ccccc1F)c1ccccc1

InChI:

InChI=1/C13H10FNO3S/c14-12-9-5-4-8-11(12)13(16)15-19(17,18)10-6-2-1-3-7-10/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9442 kcal/mol

Physical Properties
Molecular Weight: 279.291 g/mol	logS: -3.87294	SlogP: 1.9444	Reactive groups: 0

Topological Properties
Globularity: 0.118617	Sterimol/B1: 2.69428	Sterimol/B2: 3.06347	Sterimol/B3: 5.62101
Sterimol/B4: 5.68217	Sterimol/L: 13.4551

Surface and Volume Properties
Accessible surface: 462.39	Positive charged surface: 207.592	Negative charged surface: 254.798	Volume: 231.875
Hydrophobic surface: 370.053	Hydrophilic surface: 92.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.